1-ethylperoxypropa-1,2-diene

C5H8O2 — CID 58305730

IUPAC1-ethylperoxypropa-1,2-diene
SMILESC=C=COOCC
InChIInChI=1S/C5H8O2/c1-3-5-7-6-4-2/h5H,1,4H2,2H3
InChIKeyUOPOCEIAZLUQIB-UHFFFAOYSA-N
MW100.12 g/mol
LogP1.25
Rot. Bonds3

About 1-ethylperoxypropa-1,2-diene

1-ethylperoxypropa-1,2-diene (PubChem CID 58305730) has the molecular formula C5H8O2 and a molecular weight of 100.12 g/mol. Its IUPAC name is 1-ethylperoxypropa-1,2-diene.

Molecular Properties

Compound Name1-ethylperoxypropa-1,2-diene
PubChem CID58305730
Molecular FormulaC5H8O2
Molecular Weight100.12 g/mol
Exact Mass100.05
IUPAC Name1-ethylperoxypropa-1,2-diene
SMILESC=C=COOCC
InChIInChI=1S/C5H8O2/c1-3-5-7-6-4-2/h5H,1,4H2,2H3
InChIKeyUOPOCEIAZLUQIB-UHFFFAOYSA-N
XLogP1.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.12
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethylperoxypropa-1,2-diene?
The IUPAC name of 1-ethylperoxypropa-1,2-diene (CID 58305730) is 1-ethylperoxypropa-1,2-diene.
What is the SMILES notation for 1-ethylperoxypropa-1,2-diene?
The canonical SMILES for 1-ethylperoxypropa-1,2-diene is C=C=COOCC.
What is the InChIKey of 1-ethylperoxypropa-1,2-diene?
The InChIKey is UOPOCEIAZLUQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2/c1-3-5-7-6-4-2/h5H,1,4H2,2H3.
What are the key properties of 1-ethylperoxypropa-1,2-diene?
1-ethylperoxypropa-1,2-diene has a molecular weight of 100.12 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylperoxypropa-1,2-diene is sourced from PubChem (CID 58305730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).